PC-Compounds ::= { { id { id cid 49778181 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 24, 14, 25, 16, 26, 21, 27, 15, 8, 11, 30, 13, 15, 29, 9, 10, 12, 14, 17, 12, 15, 28, 16, 18, 19, 20, 22, 31, 23, 32, 24, 33, 21, 34, 23, 24, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 80274, 10, -4 }, { 41002, 10, -4 }, { -36702, 10, -4 }, { -74707, 10, -4 }, { -12287, 10, -4 }, { 7456, 10, -4 }, { -19734, 10, -4 }, { 20735, 10, -4 }, { 25521, 10, -4 }, { 39671, 10, -4 }, { 3729, 10, -4 }, { 15379, 10, -4 }, { -33733, 10, -4 }, { 46987, 10, -4 }, { -9743, 10, -4 }, { -41937, 10, -4 }, { 46072, 10, -4 }, { -39301, 10, -4 }, { 60703, 10, -4 }, { -55706, 10, -4 }, { -61273, 10, -4 }, { 59786, 10, -4 }, { -5307, 10, -3 }, { 67103, 10, -4 }, { 49355, 10, -4 }, { -45856, 10, -4 }, { -79725, 10, -4 }, { 16353, 10, -4 }, { -16603, 10, -4 }, { 152, 10, -3 }, { 4056, 10, -3 }, { -33656, 10, -4 }, { 67063, 10, -4 }, { -62655, 10, -4 }, { 64775, 10, -4 }, { -56744, 10, -4 }, { 5694, 10, -3 }, { 42956, 10, -4 }, { 53689, 10, -4 }, { -50834, 10, -4 }, { -52962, 10, -4 }, { -39983, 10, -4 }, { -75806, 10, -4 }, { -77957, 10, -4 }, { -90577, 10, -4 } }, y { { -7734, 10, -4 }, { 18683, 10, -4 }, { 23077, 10, -4 }, { -4185, 10, -4 }, { -21368, 10, -4 }, { 5256, 10, -4 }, { 626, 10, -4 }, { 7285, 10, -4 }, { -2265, 10, -4 }, { -3525, 10, -4 }, { -5176, 10, -4 }, { -10328, 10, -4 }, { -475, 10, -4 }, { 6944, 10, -4 }, { -9357, 10, -4 }, { 10774, 10, -4 }, { -15415, 10, -4 }, { -12969, 10, -4 }, { 5523, 10, -4 }, { 9525, 10, -4 }, { -2969, 10, -4 }, { -16837, 10, -4 }, { -14217, 10, -4 }, { -6368, 10, -4 }, { 28759, 10, -4 }, { 33986, 10, -4 }, { -1725, 10, -3 }, { -18705, 10, -4 }, { 10113, 10, -4 }, { 11382, 10, -4 }, { -23685, 10, -4 }, { -22145, 10, -4 }, { 13181, 10, -4 }, { 17838, 10, -4 }, { -26088, 10, -4 }, { -24209, 10, -4 }, { 32198, 10, -4 }, { 37372, 10, -4 }, { 25551, 10, -4 }, { 35727, 10, -4 }, { 32775, 10, -4 }, { 42968, 10, -4 }, { -21143, 10, -4 }, { -241, 10, -2 }, { -16364, 10, -4 } }, z { { -4197, 10, -4 }, { -7084, 10, -4 }, { 4229, 10, -4 }, { -4829, 10, -4 }, { -826, 10, -4 }, { 11874, 10, -4 }, { 255, 10, -3 }, { 12302, 10, -4 }, { 4284, 10, -4 }, { 2036, 10, -4 }, { 3916, 10, -4 }, { -1222, 10, -4 }, { 692, 10, -4 }, { -3573, 10, -4 }, { 1795, 10, -4 }, { 1574, 10, -4 }, { 5539, 10, -4 }, { -2045, 10, -4 }, { -5679, 10, -4 }, { -278, 10, -4 }, { -3011, 10, -4 }, { 343, 10, -3 }, { -3894, 10, -4 }, { -218, 10, -3 }, { -12739, 10, -4 }, { 4941, 10, -4 }, { -7604, 10, -4 }, { -7988, 10, -4 }, { 4502, 10, -4 }, { 17329, 10, -4 }, { 9956, 10, -4 }, { -2831, 10, -4 }, { -9976, 10, -4 }, { 265, 10, -4 }, { 6162, 10, -4 }, { -5976, 10, -4 }, { -5623, 10, -4 }, { -14927, 10, -4 }, { -22274, 10, -4 }, { -466, 10, -3 }, { 13189, 10, -4 }, { 7127, 10, -4 }, { -17062, 10, -4 }, { 758, 10, -4 }, { -8767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78E0500000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1005527, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50751, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 8502374451647805111", "10299344 5 18412545409938195723", "10595046 47 18409449189098682937", "10670039 82 18410007706962937481", "11089746 13 18113903749740571856", "11101153 10 18334579066451916221", "11135609 127 18267300018894522268", "11315181 36 17822015311541462771", "11524674 6 15769773585543224551", "11719270 70 17917991646865070846", "12107183 9 17688303487254027499", "12166972 35 18410575097575088817", "12236239 1 18186800271055599139", "13167372 99 18408887304840781736", "13668630 136 16702306762489450174", "13673619 4 17632573890645269289", "13782708 43 17059484275068112759", "14251752 14 18342737395215705194", "14251764 18 18334856099878171482", "14933364 13 18187083961818768199", "15183329 4 18410294696666619658", "15419008 47 17275095120207410929", "15716309 27 11239997854041545198", "1577012 14 18335701585548973265", "17844677 252 18408330990099948024", "18681886 176 18342167877866794697", "19611394 137 17970081122353159355", "21033648 29 15864058892919019652", "21150785 3 18187081762811577139", "21236236 1 18411981321997743737", "21267235 1 18341611551823964931", "21315759 40 18273216404414853179", "21315763 28 18410292501774904910", "221357 26 18273492399176980721", "22224240 67 13262397777820971987", "22956985 138 16985769510996585158", "2297311 6 18201718462481174689", "23198884 109 18260550017667551915", "23522609 53 18128563568344587169", "23536379 177 18408323263807333938", "23559900 14 18268421512059002105", "23569943 247 16662318491398309730", "249057 3 18333734641700703430", "3004659 81 18411981356557844858", "34797466 226 16558751260508440128", "4073 2 17749395922764876586", "4197921 191 18334858328834062820", "4325135 7 18412544310241867543", "4340502 62 11527946751702248956", "497634 4 18333728001533467125", "54446538 1 18408041805646631844", "59755656 520 18040147440387767691", "9996256 80 18342174449567859083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50995, 10, -2 }, { 2269, 10, -2 }, { 253, 10, -2 }, { 88, 10, -2 }, { 367, 10, -2 }, { 217, 10, -2 }, { 0, 10, 0 }, { -319, 10, -2 }, { 532, 10, -2 }, { 118, 10, -2 }, { 2, 10, -1 }, { -37, 10, -2 }, { 23, 10, -2 }, { -225, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1108964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 281, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 21, 28, 58, 17, 27, 22, 33, 56, 10, 81, 59, 25, 31, 92, 66, 89, 85, 19, 53, 29, 8, 15, 32, 36, 1, 77, 72, 61, 35, 16, 57, 24, 54, 73, 84, 44, 26, 78, 51, 79, 6, 75, 14, 47, 64, 74, 48, 71, 50, 83, 43, 30, 55, 9, 76, 12, 67, 4, 11, 39, 45, 80, 88, 41, 38, 5, 49, 2, 60, 52, 91, 86, 69, 87, 23, 34, 68, 82, 37, 65, 42, 13, 90, 3, 46, 18, 40, 63, 70, 62, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.05", "11 -0.24", "12 -0.15", "13 0.12", "14 0.08", "15 0.71", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.19", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "29 0.37", "3 -0.36", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.57", "6 0.3", "7 -0.55", "8 -0.71", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 6 8 9 11 12 rings", "6 10 14 17 19 22 24 rings", "6 13 16 18 20 21 23 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }